3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid

C26H29N3O3 — CID 165116122

IUPAC3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
SMILESC[C@@H](NC(=O)c1cccc(N2CCN(CCC(=O)O)CC2)c1)c1cccc2ccccc12
InChIInChI=1S/C26H29N3O3/c1-19(23-11-5-7-20-6-2-3-10-24(20)23)27-26(32)21-8-4-9-22(18-21)29-16-14-28(15-17-29)13-12-25(30)31/h2-11,18-19H,12-17H2,1H3,(H,27,32)(H,30,31)/t19-/m1/s1
InChIKeyRDCFJQCYTSOSOM-LJQANCHMSA-N
MW431.54 g/mol
LogP3.93
Rot. Bonds7

About 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid

3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid (PubChem CID 165116122) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
PubChem CID165116122
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
SMILESC[C@@H](NC(=O)c1cccc(N2CCN(CCC(=O)O)CC2)c1)c1cccc2ccccc12
InChIInChI=1S/C26H29N3O3/c1-19(23-11-5-7-20-6-2-3-10-24(20)23)27-26(32)21-8-4-9-22(18-21)29-16-14-28(15-17-29)13-12-25(30)31/h2-11,18-19H,12-17H2,1H3,(H,27,32)(H,30,31)/t19-/m1/s1
InChIKeyRDCFJQCYTSOSOM-LJQANCHMSA-N
XLogP3.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
N-(1-naphthalen-1-ylethyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853062
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-[(1S)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]-3-morpholin-4-ylbenzamide
CID 42518205
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-(3-hydroxyprop-1-ynyl)-N-(1-naphthalen-1-ylethyl)benzamide
CID 155963043
N-(1-naphthalen-1-ylethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 86911762
3,5-dichloro-4-hydroxy-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 59038441
3-methyl-N-[1-(1-naphthalen-1-ylethylamino)-1-oxopropan-2-yl]benzamide
CID 112765749
3-[1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101268

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid (CID 165116122) is 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid is C[C@@H](NC(=O)c1cccc(N2CCN(CCC(=O)O)CC2)c1)c1cccc2ccccc12.
What is the InChIKey of 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid?
The InChIKey is RDCFJQCYTSOSOM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-19(23-11-5-7-20-6-2-3-10-24(20)23)27-26(32)21-8-4-9-22(18-21)29-16-14-28(15-17-29)13-12-25(30)31/h2-11,18-19H,12-17H2,1H3,(H,27,32)(H,30,31)/t19-/m1/s1.
What are the key properties of 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid?
3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid has a molecular weight of 431.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 165116122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).